{"id":255,"date":"2021-08-17T14:43:00","date_gmt":"2021-08-17T13:43:00","guid":{"rendered":"http:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/?p=255"},"modified":"2023-09-23T14:59:42","modified_gmt":"2023-09-23T13:59:42","slug":"reliability-and-performances-of-real-time-time-dependent-auxiliary-density-functional-theory","status":"publish","type":"post","link":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/?p=255","title":{"rendered":"Reliability and performances of real-time time-dependent auxiliary density functional theory"},"content":{"rendered":"\n<div class=\"wp-block-group is-vertical is-layout-flex wp-container-1\">\n<p style=\"font-size:15px\">Rika Tandiana, Carine Clavaguera, Karim Hasnaoui, Jes\u00fas Na\u00edn Pedroza-Montero, Aur\u00e9lien de La Lande. <em>Theor. Chem. Acc.<\/em> <strong>2021<\/strong>, <em>140<\/em>, 126. <a rel=\"noreferrer noopener\" href=\"https:\/\/link.springer.com\/article\/10.1007\/s00214-021-02819-9\" target=\"_blank\">doi.org\/10.1007\/s00214-021-02819-9.<\/a> <a rel=\"noreferrer noopener\" href=\"https:\/\/hal-universite-paris-saclay.archives-ouvertes.fr\/hal-03449111\/document\" target=\"_blank\"> Full text in HAL<\/a>. <\/p>\n\n\n\n<p style=\"font-size:15px\">Part of a collection: <a href=\"https:\/\/link.springer.com\/collections\/idifgcdija\" target=\"_blank\" rel=\"noreferrer noopener\">20th deMon Developers Workshop<\/a><\/p>\n<\/div>\n\n\n\n<figure class=\"wp-block-image size-large is-resized\"><a href=\"http:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/wp-content\/uploads\/2023\/09\/Figure1-2.png\"><img decoding=\"async\" loading=\"lazy\" src=\"http:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/wp-content\/uploads\/2023\/09\/Figure1-2-1024x676.png\" alt=\"\" class=\"wp-image-256\" width=\"590\" height=\"389\" srcset=\"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/wp-content\/uploads\/2023\/09\/Figure1-2-1024x676.png 1024w, https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/wp-content\/uploads\/2023\/09\/Figure1-2-300x198.png 300w, https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/wp-content\/uploads\/2023\/09\/Figure1-2-768x507.png 768w, https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/wp-content\/uploads\/2023\/09\/Figure1-2.png 1410w\" sizes=\"(max-width: 590px) 100vw, 590px\" \/><\/a><\/figure>\n\n\n\n<p style=\"font-size:15px\">We recently adapted the Auxiliary DFT framework as implemented in  deMon2k to the simulation of time-dependent problems via the Runge and  Gross equations. Our implementation of the so-called  Real-Time-Time-Dependent ADFT (RT-TD-ADFT) fully benefits from the  algorithms available in deMon2k to carry out variational density  fitting, notably the MINRES algorithm recently proposed for  self-consistent-field calculations. We test here MINRES for the first  time in the context of RT-TD-ADFT. We report extensive benchmarks  calculations to assess the reliability of the ADFT framework. These  encompass the construction of absorption spectra in the gas phase and in  solvent, the calculation of electronic stopping power curves, the  irradiation of zeolites by swift ions and the investigation of charge  migrations with attosecond time resolution. All our results are very  encouraging. We show that even small auxiliary basis sets are sufficient  to obtain results almost undisguisable from those obtained with large  and flexible auxiliary bases. Overall, we establish the reliability of  RT-TD-ADFT to simulate electronics dynamics in large or very large  molecular systems. <\/p>\n","protected":false},"excerpt":{"rendered":"<p>Rika Tandiana, Carine Clavaguera, Karim Hasnaoui, Jes\u00fas Na\u00edn Pedroza-Montero, Aur\u00e9lien de La Lande. Theor. Chem. Acc. 2021, 140, 126. doi.org\/10.1007\/s00214-021-02819-9. Full text in HAL. Part of a collection: 20th deMon Developers Workshop We recently adapted the Auxiliary DFT framework as implemented in deMon2k to the simulation of time-dependent problems via the Runge and Gross equations. &hellip; <a href=\"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/?p=255\" class=\"more-link\">Continue reading <span class=\"screen-reader-text\">Reliability and performances of real-time time-dependent auxiliary density functional theory<\/span> <span class=\"meta-nav\">&rarr;<\/span><\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":[],"categories":[7,10,5],"tags":[],"_links":{"self":[{"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/posts\/255"}],"collection":[{"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=255"}],"version-history":[{"count":2,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/posts\/255\/revisions"}],"predecessor-version":[{"id":259,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/posts\/255\/revisions\/259"}],"wp:attachment":[{"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=255"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=255"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=255"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}